N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide

C26H27N7OS — CID 58407985

IUPACN-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2csc3cnc(Nc4ncc(N5CCN(C)CC5)cc4C)nc23)c1
InChIInChI=1S/C26H27N7OS/c1-4-23(34)29-19-7-5-6-18(13-19)21-16-35-22-15-28-26(30-24(21)22)31-25-17(2)12-20(14-27-25)33-10-8-32(3)9-11-33/h4-7,12-16H,1,8-11H2,2-3H3,(H,29,34)(H,27,28,30,31)
InChIKeyHVEOCTKYQIMJIC-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.68
Rot. Bonds6

About N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide

N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide (PubChem CID 58407985) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide
PubChem CID58407985
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC NameN-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2csc3cnc(Nc4ncc(N5CCN(C)CC5)cc4C)nc23)c1
InChIInChI=1S/C26H27N7OS/c1-4-23(34)29-19-7-5-6-18(13-19)21-16-35-22-15-28-26(30-24(21)22)31-25-17(2)12-20(14-27-25)33-10-8-32(3)9-11-33/h4-7,12-16H,1,8-11H2,2-3H3,(H,29,34)(H,27,28,30,31)
InChIKeyHVEOCTKYQIMJIC-UHFFFAOYSA-N
XLogP4.68
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 58407995
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 140774294
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
CID 159852208
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide (CID 58407985) is N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2csc3cnc(Nc4ncc(N5CCN(C)CC5)cc4C)nc23)c1.
What is the InChIKey of N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide?
The InChIKey is HVEOCTKYQIMJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7OS/c1-4-23(34)29-19-7-5-6-18(13-19)21-16-35-22-15-28-26(30-24(21)22)31-25-17(2)12-20(14-27-25)33-10-8-32(3)9-11-33/h4-7,12-16H,1,8-11H2,2-3H3,(H,29,34)(H,27,28,30,31).
What are the key properties of N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide?
N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide has a molecular weight of 485.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 58407985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).